软件包：gromacs（2024.3-2） [debports]
Molecular dynamics simulator, with building and analysis tools
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.
This package contains variants both for execution on a single machine, and using the MPI interface across multiple machines.
其他与 gromacs 有关的软件包
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- dep: gromacs-data (= 2024.3-2)
- GROMACS molecular dynamics sim, data and documentation
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- dep: libc6 (>= 2.34)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
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- dep: libgcc-s1 (>= 3.0)
- GCC 支持库
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- dep: libgromacs9 (>= 2024.3)
- GROMACS molecular dynamics sim, shared libraries
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 11)
- GNU 标准 C++ 库，第3版
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- rec: cpp
- GNU C 预处理器(cpp)
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- rec: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- sug: pymol
- Molecular Graphics System